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All results from a given calculation for C2H2O4 (Oxalic Acid)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-377.491543
Energy at 298.15K-377.495712
HF Energy-376.462060
Nuclear repulsion energy234.397724
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3784 3614 0.00      
2 Ag 1928 1842 0.00      
3 Ag 1518 1450 0.00      
4 Ag 1272 1214 0.00      
5 Ag 857 818 0.00      
6 Ag 579 553 0.00      
7 Ag 430 411 0.00      
8 Au 683 653 251.53      
9 Au 478 457 76.67      
10 Au 123 118 5.42      
11 Bg 843 805 0.00      
12 Bg 669 639 0.00      
13 Bu 3785 3615 200.45      
14 Bu 1934 1847 456.82      
15 Bu 1396 1333 899.15      
16 Bu 1242 1186 23.62      
17 Bu 694 663 26.92      
18 Bu 286 273 49.12      

Unscaled Zero Point Vibrational Energy (zpe) 11249.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 10744.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/6-311G*
ABC
0.19494 0.12751 0.07709

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.771 0.000
C2 0.053 -0.771 0.000
O3 1.119 1.382 0.000
O4 -1.119 -1.382 0.000
O5 -1.119 1.317 0.000
O6 1.119 -1.317 0.000
H7 1.811 0.707 0.000
H8 -1.811 -0.707 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54591.32172.40231.19792.39501.86532.2970
C21.54592.40231.32172.39501.19792.29701.8653
O31.32172.40233.55622.23922.69910.96633.5986
O42.40231.32173.55622.69912.23923.59860.9663
O51.19792.39502.23922.69913.45722.99312.1396
O62.39501.19792.69912.23923.45722.13962.9931
H71.86532.29700.96633.59862.99312.13963.8886
H82.29701.86533.59860.96632.13962.99313.8886

picture of Oxalic Acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 113.575 C1 C2 O6 121.073
C1 O3 H7 108.220 C2 C1 O3 113.575
C2 C1 O5 121.073 C2 O4 H8 108.220
O3 C1 O5 125.353 O4 C2 O6 125.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability